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Monte–Carlo simulation of crystallization in single‐chain square‐well homopolymers

Wicks, Thomas J.; Wattis, Jonathan A. D.; Graham, Richard S.

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Professor of Applied Mathematics

Professor of Applied Mathematics


© 2020 Wiley Periodicals LLC We present Monte–Carlo (MC) simulations of the crystallization transition of single-chain square-well homopolymers, with a continuous description of monomer positions. For long chains with short-ranged interactions this system shows a strong configurational bottleneck, which makes it difficult to explore the whole configuration space. To surmount this problem we combine parallel tempering with a nonstandard choice of tempering levels, a bespoke biasing strategy and a method to map results between different temperatures. We verify that our simulations mix well when simulating chains of 128 and 256 beads. Our simulation approach resolves issues with reproducibility of MC simulations reported in prior work, particularly for the transition region between the expanded coil and crystalline region. We obtain highly reproducible results for both the free energy landscape and the inverse temperature, with low statistical noise. We outline a method to extract the free energy barrier, at any temperature, for any choice of order parameter, illustrating this technique by computing the free energy landscape as a function of the Steinhardt–Nelson order parameter for a range of temperatures.

Journal Article Type Article
Acceptance Date Jul 27, 2020
Online Publication Date Aug 22, 2020
Publication Date 2021-02
Deposit Date Jul 29, 2020
Publicly Available Date Aug 23, 2021
Journal Polymer Crystallization
Print ISSN 2573-7619
Electronic ISSN 2573-7619
Publisher Wiley
Peer Reviewed Peer Reviewed
Volume 4
Issue 1
Article Number e10146
Keywords Monte-Carlo simulation; single chain; square-well potential
Public URL
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